CID 22969

3-acetyl-6-carboxycoumarin

Structural Information

Molecular Formula
C12H8O5
SMILES
CC(=O)C1=CC2=C(C=CC(=C2)C(=O)O)OC1=O
InChI
InChI=1S/C12H8O5/c1-6(13)9-5-8-4-7(11(14)15)2-3-10(8)17-12(9)16/h2-5H,1H3,(H,14,15)
InChIKey
YZYOZBNENKHAAN-UHFFFAOYSA-N
Compound name
3-acetyl-2-oxochromene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

232.03717 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.044446 143.3
[M+Na]+ 255.026388 153.2
[M-H]- 231.029894 148.2
[M+NH4]+ 250.070993 160.4
[M+K]+ 271.000328 152.2
[M+H-H2O]+ 215.034430 137.5
[M+HCOO]- 277.035371 164.0
[M+CH3COO]- 291.051021 188.9
[M+Na-2H]- 253.011836 149.4
[M]+ 232.03662142 147.0
[M]- 232.03771858 147.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe